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Chemical ID: 3951382
Chemical ID:
3951382
Name [?]:
3-isopropyl-8-methyl-5-[(4-methylpiperazin-1-yl)carbonylmethyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
Cc1ccc2c(c1)N(C(=O)C(O2)C(C)C)CC(=O)N3CCN(CC3)C
InChi [?]:
InChI=1/C19H27N3O3/c1-13(2)18-19(24)22(15-11-14(3)5-6-16(15)25-18)12-17(23)21-9-7-20(4)8-10-21/h5-6,11,13,18H,7-10,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:14,15,1,25,3,4,21,23,20,24,7,16,13,2,6,5,17,11,9,22,19,8,18,10,12/E:(1,2)(7,8)(9,10)/rA:25cCCCCCCCNCOCOCCCCCONCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s11;s13;s13;s8;s16;d17;s17;s19;s20;s21;s22;s19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27N3O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.28981 |
Area: | 545.682 |
Solvation: | -4.35223 |
Coulombic: | -46.1088 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 345.436 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.37 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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